CID 21119711

Ns00050037

Structural Information

Molecular Formula
C37H49NO6
SMILES
CCCCCCCCCCCCCCCCCCN(C1=CC(=C(C=C1)C(=O)O)C(=O)O)C(=O)C2=C(C3=CC=CC=C3C=C2)O
InChI
InChI=1S/C37H49NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-38(29-23-25-31(36(41)42)33(27-29)37(43)44)35(40)32-24-22-28-20-17-18-21-30(28)34(32)39/h17-18,20-25,27,39H,2-16,19,26H2,1H3,(H,41,42)(H,43,44)
InChIKey
SBMCDVLTCBRZHN-UHFFFAOYSA-N
Compound name
4-[(1-hydroxynaphthalene-2-carbonyl)-octadecylamino]phthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

603.356 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.363276 255.7
[M+Na]+ 626.345218 253.3
[M-H]- 602.348724 257.1
[M+NH4]+ 621.389823 256.3
[M+K]+ 642.319158 248.0
[M+H-H2O]+ 586.353260 244.2
[M+HCOO]- 648.354201 266.9
[M+CH3COO]- 662.369851 265.2
[M+Na-2H]- 624.330666 247.6
[M]+ 603.35545142 261.9
[M]- 603.35654858 261.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.